In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRp

Souid, Imen; Korchef, Atef; Souid, Safouan

doi:10.1016/j.jsps.2022.02.014

Cited by 10 publications

(7 citation statements)

References 144 publications

(193 reference statements)

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“…The activity of the PCs depends on their structure. For example, phenolic acids from Vitis amurensis had a strong interaction with SARS-CoV-2 target residues due to their hydroxyl and carbonyl groups ( Souid et al, 2022 ). Furthermore, the high biological activity of stilbenes is due to their two phenyl groups linked by a transethane bond; the biological activity of ellagic acid is due to its lipophilic domain (four phenolic groups) and mainly to its hydrophilic domain (four rings and two lactones); the anti-3CLpro potential of sotetsuflavone from Dacrydium balansae Brongn.…”

Section: Methodsmentioning

confidence: 99%

Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19

Tirado-Kulieva¹,

Hernández-Martínez

Rivera³

2022

Heliyon

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Section: Methodsmentioning

confidence: 99%

Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19

Tirado-Kulieva¹,

Hernández-Martínez

Rivera³

2022

Heliyon

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“…Spiro [4,5] Some potential phytochemicals from Cameroonian plants and bioactive lactones from Saussureacostus were investigated to combat SARS-CoV-2's M pro . ADMET (absorption, distribution, metabolism, excretion, and toxicity) analysis was also carried out to check the pharmacological properties of pycnanthuquinone C 47 (Figure 6) and pycnanthuquinone A 48, which were extracted from Pycnanthusangolensis [65].…”

Section: Hydrophobic and Other Interactionsmentioning

confidence: 99%

“…Phytochemicals from Jordanian hawksbeard, jaceidin 54, pachypodol 55, and chrysosplenetin 56 showed good binding affinities to the main protease (M pro ) of SARS-CoV-2 [70]. Imidazoline-4-one-2-imino-1-(4-methoxy-6-dimethylamino-1,3,5-triazin-2-yl) 57, spiro [4,5]dec-6-en-1-ol, 2,6,10,10-tetramethyl 58, and 3-hydroxy-5cholen-24-oic acid 59 extracted from Tinosporacrispa showed the best binding affinities against the M pro [71]. Withacoagulin H 60, ajugin E 61, withacoagulin 62 [72], crocin 63 (Figure 6) [73], rhamnocitrin 64 (Figure 7) from Artemisia annua [74], and sterenin M 65, a fungal metabolite [75], were shown to be the best active compounds against the M pro .…”

Section: Hydrophobic and Other Interactionsmentioning

confidence: 99%

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

et al. 2023

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The ongoing COVID-19 pandemic has resulted in a global panic because of its continual evolution and recurring spikes. This serious malignancy is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Since the outbreak, millions of people have been affected from December 2019 till now, which has led to a great surge in finding treatments. Despite trying to handle the pandemic with the repurposing of some drugs, such as chloroquine, hydroxychloroquine, remdesivir, lopinavir, ivermectin, etc., against COVID-19, the SARS-CoV-2 virus continues its out-of-control spread. There is a dire need to identify a new regimen of natural products to combat the deadly viral disease. This article deals with the literature reports to date of natural products showing inhibitory activity towards SARS-CoV-2 through different approaches, such as in vivo, in vitro, and in silico studies. Natural compounds targeting the proteins of SARS-CoV-2—the main protease (Mpro), papain-like protease (PLpro), spike proteins, RNA-dependent RNA polymerase (RdRp), endoribonuclease, exoribonuclease, helicase, nucleocapsid, methyltransferase, adeno diphosphate (ADP) phosphatase, other nonstructural proteins, and envelope proteins—were extracted mainly from plants, and some were isolated from bacteria, algae, fungi, and a few marine organisms.

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“…Inhibition of AAK1 could be a good strategy to prevent SARS-CoV-2 entry. The carbonyl and hydroxyl groups of phenolic acids play a major role in forming good binding interactions with both Mpro and AAK1 21 – 23 . These findings have encouraged researchers to investigate natural phenolic acids against these two plausible targets in the SARS-CoV-2 life cycle, in an effort to find new natural and safe treatments for COVID-19.…”

Section: Introductionmentioning

confidence: 99%

Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2

Ghamry

Belal

El-Ashrey

et al. 2023

Sci Rep

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Researchers are constantly searching for drugs to combat the coronavirus pandemic caused by SARS-CoV-2, which has lasted for over two years. Natural compounds such as phenolic acids are being tested against Mpro and AAK1, which are key players in the SARS-CoV-2 life cycle. This research work aims to study the ability of a panel of natural phenolic acids to inhibit the virus's multiplication directly through Mpro and indirectly by affecting the adaptor-associated protein kinase-1 (AAK1). Pharmacophore mapping, molecular docking, and dynamic studies were conducted over 50 ns and 100 ns on a panel of 39 natural phenolic acids. Rosmarinic acid (16) on the Mpro receptor (− 16.33 kcal/mol) and tannic acid (17) on the AAK1 receptor (− 17.15 kcal/mol) exhibited the best docking energy against both receptors. These favourable docking score values were found to be superior to those of the co-crystallized ligands. Preclinical and clinical research is required before using them simultaneously to halt the COVID-19 life cycle in a synergistic manner.

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In silico evaluation of Vitis amurensis Rupr. Polyphenol compounds for their inhibition potency against COVID-19 main enzymes Mpro and RdRp

Cited by 10 publications

References 144 publications

Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19

Phenolic compounds versus SARS-CoV-2: An update on the main findings against COVID-19

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

Evaluating the ability of some natural phenolic acids to target the main protease and AAK1 in SARS COV-2

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